MassBank Record: MSBNK-Univ_Connecticut-CO000349
ACCESSION: MSBNK-Univ_Connecticut-CO000349
RECORD_TITLE: Poldine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
CH$NAME: Poldine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H26NO3+
CH$EXACT_MASS: 340.19127
CH$SMILES: C[N+]1(CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
CH$IUPAC: InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
CH$LINK: PUBCHEM
CID:11018
CH$LINK: INCHIKEY
CQRKVVAGMJJJSR-UHFFFAOYSA-N
AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 341.19921
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-2900000000-44c4b09bf6248a8d801b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0705 256.709 26
58.0659 1135.131 113
59.0689 226.041 23
67.0544 688.527 69
68.0581 237.541 24
77.0395 262.733 26
78.0438 115.731 12
84.0827 262.459 26
85.0664 1335.022 133
86.0696 407.722 41
97.0894 180.175 18
105.0347 2298.74 230
106.0381 1095.153 109
112.1133 287.924 29
113.1167 141.292 14
130.1234 10000 999
131.1271 5383.352 538
166.076 127.93 13
167.0846 119.236 12
184.0853 189.485 19
//